MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02111123

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1C(C(c2c(cccc2)C1=O)C(O)=O)c1cc(OC)ccc1

InChI:

InChI=1/C17H14O5/c1-21-11-6-4-5-10(9-11)15-14(16(18)19)12-7-2-3-8-13(12)17(20)22-15/h2-9,14-15H,1H3,(H,18,19)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2335 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -3.63916	SlogP: 2.8706	Reactive groups: 0

Topological Properties
Globularity: 0.110682	Sterimol/B1: 2.40354	Sterimol/B2: 3.41878	Sterimol/B3: 5.18921
Sterimol/B4: 5.46173	Sterimol/L: 15.6258

Surface and Volume Properties
Accessible surface: 497.572	Positive charged surface: 298.293	Negative charged surface: 199.28	Volume: 268.75
Hydrophobic surface: 368.863	Hydrophilic surface: 128.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02111124
KEYORGANICS-ZINC02585587